
     Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15: 7 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         120     120     42                 1221     1221     229
     Max         121     121     43                 1224     1224     230
     Sum         241     241     85                 2445     2445     459

        1 /   8 q-points for this run, from  8 to  8:
       N       xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000


     Calculation of q =   -0.5000000  -1.0000000   0.0000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         120     120     45                 1221     1221     304
     Max         121     121     46                 1224     1224     305
     Sum         241     241     91                 2445     2445     609


     Modes are read from file 

                                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5000  a.u.
     unit-cell volume          =     289.4063 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     As  74.9200   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (  -0.5000000  -1.0000000   0.0000000 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  178.7306  (   1224 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    16

     PseudoPot. # 1 for Al read from file:
     /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file:
     /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A    W_1  Not done in this run

     Representation     2      1 modes -B    W_3  To be done

     Representation     3      1 modes -B    W_3  Not done in this run

     Representation     4      1 modes -E    W_4  Not done in this run

     Representation     5      1 modes -E    W_4  Not done in this run

     Representation     6      1 modes -E*   W_2  Not done in this run

     Compute atoms:     2,


     PHONON       :     0.40s CPU         1.33s WALL



     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     1.4 secs   av.it.:   6.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.006E-05

      iter #   2 total cpu time :     1.5 secs   av.it.:   9.0
      thresh= 7.075E-04 alpha_mix =  0.700 |ddv_scf|^2 =  3.097E-05

      iter #   3 total cpu time :     1.6 secs   av.it.:   8.3
      thresh= 5.565E-04 alpha_mix =  0.700 |ddv_scf|^2 =  5.217E-10

      iter #   4 total cpu time :     1.7 secs   av.it.:   8.5
      thresh= 2.284E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.911E-11

      iter #   5 total cpu time :     1.8 secs   av.it.:   8.3
      thresh= 7.008E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.506E-14

     End of self-consistent calculation

     Convergence has been achieved 

     Not diagonalizing because representation    0 is not done

     PHONON       :     0.67s CPU         1.91s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.03s WALL (       1 calls)
     phq_init     :      0.08s CPU      0.09s WALL (       1 calls)

     phq_init     :      0.08s CPU      0.09s WALL (       1 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       2 calls)
     init_us_1    :      0.03s CPU      0.03s WALL (       2 calls)

     DYNAMICAL MATRIX:
     phqscf       :      0.26s CPU      0.52s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.06s WALL (       1 calls)

     phqscf       :      0.26s CPU      0.52s WALL (       1 calls)
     solve_linter :      0.26s CPU      0.48s WALL (       1 calls)
     drhodv       :      0.00s CPU      0.00s WALL (       1 calls)



     phqscf       :      0.26s CPU      0.52s WALL (       1 calls)
     solve_linter :      0.26s CPU      0.48s WALL (       1 calls)

     solve_linter :      0.26s CPU      0.48s WALL (       1 calls)
     dvqpsi_us    :      0.00s CPU      0.01s WALL (       8 calls)
     ortho        :      0.00s CPU      0.00s WALL (      40 calls)
     cgsolve      :      0.19s CPU      0.23s WALL (      40 calls)
     incdrhoscf   :      0.03s CPU      0.02s WALL (      40 calls)
     vpsifft      :      0.02s CPU      0.02s WALL (      32 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (       5 calls)
     mix_pot      :      0.00s CPU      0.06s WALL (       5 calls)
     psymdvscf    :      0.01s CPU      0.01s WALL (       5 calls)

     dvqpsi_us    :      0.00s CPU      0.01s WALL (       8 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (       8 calls)

     cgsolve      :      0.19s CPU      0.23s WALL (      40 calls)
     ch_psi       :      0.18s CPU      0.22s WALL (     368 calls)

     ch_psi       :      0.18s CPU      0.22s WALL (     368 calls)
     h_psiq       :      0.17s CPU      0.20s WALL (     368 calls)
     last         :      0.01s CPU      0.02s WALL (     368 calls)

     h_psiq       :      0.17s CPU      0.20s WALL (     368 calls)
     firstfft     :      0.08s CPU      0.09s WALL (    1364 calls)
     secondfft    :      0.06s CPU      0.09s WALL (    1364 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     368 calls)

     incdrhoscf   :      0.03s CPU      0.02s WALL (      40 calls)


      General routines
     calbec       :      0.02s CPU      0.02s WALL (     800 calls)
     fft          :      0.00s CPU      0.00s WALL (      21 calls)
     ffts         :      0.00s CPU      0.00s WALL (      14 calls)
     fftw         :      0.18s CPU      0.20s WALL (    3368 calls)
     davcio       :      0.00s CPU      0.00s WALL (     242 calls)
     write_rec    :      0.01s CPU      0.16s WALL (       6 calls)


     PHONON       :     0.67s CPU         1.91s WALL


   This run was terminated on:  10:15: 9  27Feb2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
